3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

C24H36O3 — CID 142652651

IUPAC3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4CCC(=O)O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C24H36O3/c1-22(2)19-9-7-16-17-8-5-15(6-10-21(26)27)23(17,3)13-11-18(16)24(19,4)14-12-20(22)25/h8,15,19-20,25H,5-7,9-14H2,1-4H3,(H,26,27)/t15-,19?,20+,23-,24-/m1/s1
InChIKeyRSQQRYIOUVDIMD-DFGIHTTNSA-N
MW372.55 g/mol
LogP5.49
Rot. Bonds3

About 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid

3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 142652651) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID142652651
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESCC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4CCC(=O)O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C24H36O3/c1-22(2)19-9-7-16-17-8-5-15(6-10-21(26)27)23(17,3)13-11-18(16)24(19,4)14-12-20(22)25/h8,15,19-20,25H,5-7,9-14H2,1-4H3,(H,26,27)/t15-,19?,20+,23-,24-/m1/s1
InChIKeyRSQQRYIOUVDIMD-DFGIHTTNSA-N
XLogP5.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 70040517
ethyl 2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl carbonate
CID 70139220
1-carbamoyl-4-[(2S)-4-carboxy-2-[(3S,10S,13R,17R)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]piperidine-4-carboxylic acid
CID 91038569
(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69410794
(3S,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-5-methylhex-4-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69411638
(5R,10S,13R,17R)-17-[(2R)-6-chloro-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 70189725
(4R)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91339326
methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 44593343
(3S,5R,10S,13R,17S)-17-[(1R)-1-[(3-fluorophenyl)methoxy]ethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 54189667
(3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 10164225
[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54142697
(5R,10S,13R,17S)-4,4,10,13-tetramethyl-17-(3-methylpent-2-enyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 174444676

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid (CID 142652651) is 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is CC1(C)C2CCC3=C(CC[C@@]4(C)C3=CC[C@@H]4CCC(=O)O)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is RSQQRYIOUVDIMD-DFGIHTTNSA-N. The full InChI is InChI=1S/C24H36O3/c1-22(2)19-9-7-16-17-8-5-15(6-10-21(26)27)23(17,3)13-11-18(16)24(19,4)14-12-20(22)25/h8,15,19-20,25H,5-7,9-14H2,1-4H3,(H,26,27)/t15-,19?,20+,23-,24-/m1/s1.
What are the key properties of 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 372.55 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,10S,13R,17S)-3-hydroxy-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 142652651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).